REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2bjy_1_A DATA FIRST_RESID 7 DATA SEQUENCE VDTKEFLNHQ VANLNVFTVK IHQIGWYMRG HNFFTLGEKM DDLYSEFGEQ DATA SEQUENCE MDEVAERLLA IGGSPFSTLK EFLENASVEE APYTKPKTMD QLMEDLVGTL DATA SEQUENCE ELLRDEYKQG IELTDKEGDD VTNDMLIAFK ASIDKHIWMF KAFLGKAPLE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 7 V HA 0.000 nan 4.120 nan 0.000 0.244 7 V C 0.000 176.120 176.094 0.043 0.000 1.182 7 V CA 0.000 62.329 62.300 0.048 0.000 1.235 7 V CB 0.000 31.869 31.823 0.077 0.000 1.184 8 D N -1.391 119.046 120.400 0.062 0.000 2.533 8 D HA 0.494 5.134 4.640 0.001 0.000 0.247 8 D C 0.739 177.091 176.300 0.086 0.000 1.056 8 D CA 0.361 54.390 54.000 0.048 0.000 1.054 8 D CB 1.427 42.247 40.800 0.032 0.000 1.400 8 D HN 0.615 nan 8.370 nan 0.000 0.533 9 T N 0.360 114.950 114.554 0.060 0.000 2.665 9 T HA -0.185 4.165 4.350 0.001 0.000 0.268 9 T C 1.606 176.383 174.700 0.129 0.000 1.035 9 T CA 1.813 63.968 62.100 0.092 0.000 1.151 9 T CB -0.200 68.689 68.868 0.035 0.000 0.862 9 T HN 0.433 nan 8.240 nan 0.000 0.438 10 K N 0.725 121.165 120.400 0.068 0.000 2.009 10 K HA -0.150 4.171 4.320 0.001 0.000 0.210 10 K C 2.487 179.108 176.600 0.037 0.000 1.049 10 K CA 1.505 57.812 56.287 0.033 0.000 0.929 10 K CB -0.195 32.307 32.500 0.003 0.000 0.714 10 K HN 0.441 nan 8.250 nan 0.000 0.440 11 E N 0.170 120.413 120.200 0.071 0.000 2.110 11 E HA -0.196 4.154 4.350 0.001 0.000 0.193 11 E C 1.892 178.579 176.600 0.145 0.000 0.988 11 E CA 0.835 57.293 56.400 0.095 0.000 0.804 11 E CB -0.059 29.703 29.700 0.104 0.000 0.745 11 E HN 0.218 nan 8.360 nan 0.000 0.458 12 F N 0.902 120.880 119.950 0.047 0.000 2.075 12 F HA -0.228 4.299 4.527 0.001 0.000 0.297 12 F C 1.879 177.736 175.800 0.094 0.000 1.113 12 F CA 1.119 59.154 58.000 0.058 0.000 1.218 12 F CB -0.296 38.710 39.000 0.010 0.000 0.984 12 F HN 0.047 nan 8.300 nan 0.000 0.472 13 L N 0.812 122.051 121.223 0.027 0.000 2.046 13 L HA -0.239 4.102 4.340 0.001 0.000 0.208 13 L C 2.211 179.026 176.870 -0.091 0.000 1.077 13 L CA 1.609 56.409 54.840 -0.067 0.000 0.747 13 L CB -1.801 40.285 42.059 0.045 0.000 0.896 13 L HN 0.219 nan 8.230 nan 0.000 0.432 14 N N -1.333 117.332 118.700 -0.058 0.000 2.166 14 N HA -0.231 4.510 4.740 0.001 0.000 0.186 14 N C 2.045 177.673 175.510 0.197 0.000 1.019 14 N CA 1.092 54.084 53.050 -0.097 0.000 0.856 14 N CB -0.202 38.031 38.487 -0.423 0.000 0.993 14 N HN 0.453 nan 8.380 nan 0.000 0.426 15 H N 0.143 119.267 119.070 0.089 0.000 2.353 15 H HA -0.060 4.496 4.556 0.001 0.000 0.300 15 H C 1.140 176.442 175.328 -0.044 0.000 1.090 15 H CA 1.345 57.441 56.048 0.080 0.000 1.327 15 H CB 0.432 30.158 29.762 -0.060 0.000 1.383 15 H HN 0.277 nan 8.280 nan 0.000 0.508 16 Q N 0.270 119.984 119.800 -0.143 0.000 2.172 16 Q HA -0.059 4.282 4.340 0.001 0.000 0.200 16 Q C 2.722 178.670 176.000 -0.087 0.000 0.964 16 Q CA 0.594 56.312 55.803 -0.141 0.000 0.855 16 Q CB -0.441 28.163 28.738 -0.223 0.000 0.918 16 Q HN 0.349 nan 8.270 nan 0.000 0.444 17 V N 1.496 121.380 119.914 -0.050 0.000 2.287 17 V HA -0.286 3.835 4.120 0.001 0.000 0.248 17 V C 2.400 178.365 176.094 -0.214 0.000 1.053 17 V CA 1.878 64.138 62.300 -0.068 0.000 1.027 17 V CB -1.134 30.722 31.823 0.055 0.000 0.646 17 V HN 0.338 nan 8.190 nan 0.000 0.447 18 A N 0.344 123.150 122.820 -0.024 0.000 1.865 18 A HA -0.265 4.056 4.320 0.001 0.000 0.217 18 A C 2.084 179.537 177.584 -0.219 0.000 1.191 18 A CA 2.273 54.266 52.037 -0.074 0.000 0.623 18 A CB -0.820 18.168 19.000 -0.021 0.000 0.826 18 A HN 0.575 nan 8.150 nan 0.000 0.444 19 N N 0.072 118.641 118.700 -0.219 0.000 2.036 19 N HA -0.131 4.609 4.740 0.001 0.000 0.195 19 N C 1.542 177.001 175.510 -0.086 0.000 1.037 19 N CA 1.361 54.314 53.050 -0.161 0.000 0.855 19 N CB -0.494 37.909 38.487 -0.139 0.000 1.033 19 N HN 0.281 nan 8.380 nan 0.000 0.423 20 L N 1.584 122.762 121.223 -0.076 0.000 2.083 20 L HA -0.081 4.259 4.340 0.001 0.000 0.209 20 L C 1.808 178.618 176.870 -0.100 0.000 1.083 20 L CA 1.367 56.207 54.840 -0.001 0.000 0.752 20 L CB -1.411 40.650 42.059 0.003 0.000 0.899 20 L HN 0.275 nan 8.230 nan 0.000 0.433 21 N N -0.377 118.141 118.700 -0.303 0.000 2.188 21 N HA -0.124 4.616 4.740 0.001 0.000 0.184 21 N C 1.913 177.327 175.510 -0.161 0.000 1.018 21 N CA 1.109 53.935 53.050 -0.373 0.000 0.858 21 N CB 0.119 38.023 38.487 -0.971 0.000 0.989 21 N HN 0.166 nan 8.380 nan 0.000 0.426 22 V N 1.068 120.920 119.914 -0.104 0.000 2.358 22 V HA -0.184 3.937 4.120 0.001 0.000 0.246 22 V C 2.057 178.165 176.094 0.024 0.000 1.047 22 V CA 1.152 63.447 62.300 -0.009 0.000 1.035 22 V CB -0.649 31.172 31.823 -0.003 0.000 0.658 22 V HN 0.139 nan 8.190 nan 0.000 0.452 23 F N 1.274 121.124 119.950 -0.167 0.000 2.102 23 F HA -0.197 4.331 4.527 0.001 0.000 0.298 23 F C 2.567 178.232 175.800 -0.225 0.000 1.105 23 F CA 2.269 60.140 58.000 -0.214 0.000 1.239 23 F CB -0.872 37.973 39.000 -0.258 0.000 0.991 23 F HN 0.077 nan 8.300 nan 0.000 0.474 24 T N -0.237 114.139 114.554 -0.298 0.000 2.759 24 T HA -0.140 4.211 4.350 0.001 0.000 0.269 24 T C 2.178 176.777 174.700 -0.169 0.000 1.042 24 T CA 1.587 63.455 62.100 -0.387 0.000 1.140 24 T CB -0.458 68.163 68.868 -0.412 0.000 0.864 24 T HN 0.097 nan 8.240 nan 0.000 0.455 25 V N 1.189 121.050 119.914 -0.088 0.000 2.453 25 V HA -0.078 4.043 4.120 0.001 0.000 0.247 25 V C 2.443 178.449 176.094 -0.148 0.000 1.048 25 V CA 1.628 63.908 62.300 -0.034 0.000 1.049 25 V CB -0.455 31.397 31.823 0.049 0.000 0.672 25 V HN 0.449 nan 8.190 nan 0.000 0.457 26 K N 0.159 120.460 120.400 -0.165 0.000 2.097 26 K HA -0.141 4.180 4.320 0.001 0.000 0.206 26 K C 2.092 178.497 176.600 -0.325 0.000 1.049 26 K CA 1.547 57.730 56.287 -0.173 0.000 0.933 26 K CB -0.218 32.228 32.500 -0.090 0.000 0.717 26 K HN 0.417 nan 8.250 nan 0.000 0.442 27 I N 0.294 120.559 120.570 -0.508 0.000 2.208 27 I HA -0.307 3.863 4.170 0.001 0.000 0.245 27 I C 2.127 177.916 176.117 -0.547 0.000 1.097 27 I CA 1.606 62.554 61.300 -0.587 0.000 1.363 27 I CB -0.355 37.223 38.000 -0.703 0.000 1.051 27 I HN 0.329 nan 8.210 nan 0.000 0.413 28 H N -0.283 118.382 119.070 -0.675 0.000 2.353 28 H HA -0.229 4.327 4.556 0.001 0.000 0.300 28 H C 2.351 176.892 175.328 -1.312 0.000 1.090 28 H CA 1.427 56.700 56.048 -1.291 0.000 1.327 28 H CB 0.071 28.818 29.762 -1.692 0.000 1.383 28 H HN 0.348 nan 8.280 nan 0.000 0.508 29 Q N 0.916 120.389 119.800 -0.544 0.000 2.045 29 Q HA -0.207 4.134 4.340 0.001 0.000 0.206 29 Q C 2.221 178.188 176.000 -0.054 0.000 0.991 29 Q CA 2.113 57.865 55.803 -0.084 0.000 0.851 29 Q CB -0.140 28.632 28.738 0.057 0.000 0.911 29 Q HN 0.513 nan 8.270 nan 0.000 0.418 30 I N 0.167 120.634 120.570 -0.172 0.000 2.163 30 I HA -0.260 3.911 4.170 0.001 0.000 0.243 30 I C 2.361 178.360 176.117 -0.196 0.000 1.085 30 I CA 1.288 62.491 61.300 -0.161 0.000 1.347 30 I CB -0.709 37.147 38.000 -0.239 0.000 1.044 30 I HN 0.454 nan 8.210 nan 0.000 0.408 31 G N 0.112 108.718 108.800 -0.322 0.000 2.418 31 G HA2 -0.225 3.736 3.960 0.001 0.000 0.217 31 G HA3 -0.225 3.736 3.960 0.001 0.000 0.217 31 G C 1.269 176.075 174.900 -0.158 0.000 1.158 31 G CA 0.338 45.247 45.100 -0.318 0.000 0.771 31 G HN 0.290 nan 8.290 nan 0.000 0.545 32 W N -0.016 121.139 121.300 -0.241 0.000 2.381 32 W HA 0.133 4.793 4.660 0.000 0.000 0.301 32 W C 2.077 178.323 176.519 -0.454 0.000 1.205 32 W CA 0.354 57.468 57.345 -0.385 0.000 1.285 32 W CB -1.082 28.031 29.460 -0.577 0.000 1.133 32 W HN 0.329 nan 8.180 nan 0.000 0.521 33 Y N -1.076 119.197 120.300 -0.044 0.000 2.500 33 Y HA 0.082 4.633 4.550 0.001 0.000 0.270 33 Y C 1.321 177.143 175.900 -0.130 0.000 1.134 33 Y CA -0.474 57.445 58.100 -0.302 0.000 1.293 33 Y CB -0.372 37.501 38.460 -0.978 0.000 1.063 33 Y HN -0.358 nan 8.280 nan 0.000 0.534 34 M N 1.798 121.462 119.600 0.107 0.000 2.261 34 M HA 0.032 4.512 4.480 0.001 0.000 0.350 34 M C -0.547 175.921 176.300 0.281 0.000 1.343 34 M CA 0.660 56.048 55.300 0.147 0.000 1.003 34 M CB 0.184 32.797 32.600 0.021 0.000 1.848 34 M HN -0.027 nan 8.290 nan 0.000 0.456 35 R N 3.325 123.952 120.500 0.211 0.000 2.771 35 R HA 0.881 5.222 4.340 0.001 0.000 0.274 35 R C -0.314 176.078 176.300 0.153 0.000 0.987 35 R CA -0.297 55.896 56.100 0.156 0.000 0.908 35 R CB 1.433 31.797 30.300 0.107 0.000 1.213 35 R HN 1.021 nan 8.270 nan 0.000 0.468 36 G N 0.034 108.913 108.800 0.132 0.000 2.462 36 G HA2 -0.161 3.799 3.960 0.001 0.000 0.685 36 G HA3 -0.161 3.799 3.960 0.001 0.000 0.685 36 G C 0.295 175.359 174.900 0.274 0.000 1.295 36 G CA -0.515 44.672 45.100 0.144 0.000 0.941 36 G HN 0.815 nan 8.290 nan 0.000 0.554 37 H N 0.032 119.181 119.070 0.131 0.000 2.489 37 H HA -0.089 4.468 4.556 0.001 0.000 0.295 37 H C 2.234 177.694 175.328 0.220 0.000 1.082 37 H CA 1.509 57.654 56.048 0.161 0.000 1.295 37 H CB 0.216 30.050 29.762 0.121 0.000 1.380 37 H HN 0.455 nan 8.280 nan 0.000 0.548 38 N N 0.129 119.039 118.700 0.349 0.000 2.336 38 N HA -0.030 4.710 4.740 0.001 0.000 0.189 38 N C 1.142 176.784 175.510 0.220 0.000 1.113 38 N CA -0.200 53.047 53.050 0.329 0.000 0.858 38 N CB 0.043 38.788 38.487 0.431 0.000 0.970 38 N HN 0.204 nan 8.380 nan 0.000 0.471 39 F N 1.088 121.050 119.950 0.020 0.000 2.085 39 F HA -0.308 4.219 4.527 0.000 0.000 0.299 39 F C 1.308 176.980 175.800 -0.213 0.000 1.096 39 F CA 1.759 59.651 58.000 -0.179 0.000 1.227 39 F CB -0.209 38.555 39.000 -0.393 0.000 0.983 39 F HN -0.024 nan 8.300 nan 0.000 0.482 40 F N -0.669 119.378 119.950 0.162 0.000 2.098 40 F HA -0.133 4.396 4.527 0.002 0.000 0.294 40 F C 2.860 178.632 175.800 -0.047 0.000 1.107 40 F CA 1.703 59.733 58.000 0.049 0.000 1.234 40 F CB -1.404 37.691 39.000 0.158 0.000 1.002 40 F HN -0.033 nan 8.300 nan 0.000 0.472 41 T N 0.116 114.798 114.554 0.213 0.000 2.708 41 T HA -0.156 4.194 4.350 0.001 0.000 0.266 41 T C 1.981 176.677 174.700 -0.007 0.000 1.037 41 T CA 1.320 63.489 62.100 0.116 0.000 1.146 41 T CB -0.360 68.609 68.868 0.168 0.000 0.865 41 T HN -0.032 nan 8.240 nan 0.000 0.435 42 L N 1.130 122.309 121.223 -0.072 0.000 2.141 42 L HA 0.217 4.557 4.340 0.001 0.000 0.209 42 L C 2.847 179.568 176.870 -0.249 0.000 1.094 42 L CA 1.758 56.485 54.840 -0.188 0.000 0.763 42 L CB -1.487 40.442 42.059 -0.217 0.000 0.908 42 L HN 0.448 nan 8.230 nan 0.000 0.437 43 G N -0.214 108.365 108.800 -0.368 0.000 2.421 43 G HA2 -0.273 3.687 3.960 0.001 0.000 0.216 43 G HA3 -0.273 3.687 3.960 0.001 0.000 0.216 43 G C 1.384 176.148 174.900 -0.226 0.000 1.171 43 G CA 0.826 45.658 45.100 -0.448 0.000 0.775 43 G HN 0.610 nan 8.290 nan 0.000 0.543 44 E N 0.008 120.135 120.200 -0.122 0.000 2.208 44 E HA -0.031 4.319 4.350 0.001 0.000 0.193 44 E C 2.212 178.792 176.600 -0.035 0.000 0.988 44 E CA 1.004 57.377 56.400 -0.044 0.000 0.828 44 E CB -0.120 29.586 29.700 0.010 0.000 0.763 44 E HN 0.246 nan 8.360 nan 0.000 0.478 45 K N 0.059 120.434 120.400 -0.042 0.000 2.155 45 K HA 0.049 4.369 4.320 0.001 0.000 0.203 45 K C 1.946 178.540 176.600 -0.011 0.000 1.052 45 K CA 0.952 57.247 56.287 0.013 0.000 0.948 45 K CB 0.060 32.593 32.500 0.056 0.000 0.728 45 K HN 0.135 nan 8.250 nan 0.000 0.448 46 M N 0.815 120.341 119.600 -0.124 0.000 2.200 46 M HA -0.077 4.404 4.480 0.001 0.000 0.265 46 M C 1.012 177.219 176.300 -0.155 0.000 1.066 46 M CA 1.388 56.563 55.300 -0.208 0.000 1.127 46 M CB -0.799 31.618 32.600 -0.304 0.000 1.379 46 M HN 0.043 nan 8.290 nan 0.000 0.420 47 D N 1.102 121.440 120.400 -0.104 0.000 2.104 47 D HA -0.173 4.468 4.640 0.001 0.000 0.194 47 D C 1.572 177.885 176.300 0.023 0.000 0.994 47 D CA 1.311 55.288 54.000 -0.038 0.000 0.830 47 D CB -0.298 40.492 40.800 -0.017 0.000 0.959 47 D HN 0.311 nan 8.370 nan 0.000 0.452 48 D N 0.051 120.463 120.400 0.021 0.000 2.117 48 D HA -0.112 4.528 4.640 0.001 0.000 0.197 48 D C 2.203 178.542 176.300 0.064 0.000 0.987 48 D CA 0.306 54.338 54.000 0.054 0.000 0.829 48 D CB -0.362 40.482 40.800 0.073 0.000 0.961 48 D HN 0.122 nan 8.370 nan 0.000 0.460 49 L N -0.128 121.112 121.223 0.028 0.000 2.083 49 L HA -0.156 4.185 4.340 0.001 0.000 0.209 49 L C 2.234 179.101 176.870 -0.006 0.000 1.083 49 L CA 1.304 56.155 54.840 0.018 0.000 0.752 49 L CB -0.588 41.359 42.059 -0.186 0.000 0.899 49 L HN 0.037 nan 8.230 nan 0.000 0.433 50 Y N -0.676 119.485 120.300 -0.233 0.000 2.145 50 Y HA -0.300 4.250 4.550 0.001 0.000 0.286 50 Y C 2.637 178.448 175.900 -0.147 0.000 1.145 50 Y CA 2.047 59.964 58.100 -0.304 0.000 1.148 50 Y CB -0.145 38.041 38.460 -0.457 0.000 0.981 50 Y HN 0.211 nan 8.280 nan 0.000 0.507 51 S N -0.083 115.612 115.700 -0.008 0.000 2.348 51 S HA -0.254 4.216 4.470 0.001 0.000 0.221 51 S C 1.932 176.474 174.600 -0.097 0.000 1.033 51 S CA 1.505 59.684 58.200 -0.036 0.000 1.010 51 S CB -0.501 62.719 63.200 0.033 0.000 0.891 51 S HN 0.583 nan 8.310 nan 0.000 0.442 52 E N 0.150 120.321 120.200 -0.047 0.000 2.058 52 E HA -0.165 4.186 4.350 0.001 0.000 0.194 52 E C 1.599 178.006 176.600 -0.321 0.000 0.997 52 E CA 1.194 57.517 56.400 -0.128 0.000 0.801 52 E CB -0.158 29.511 29.700 -0.053 0.000 0.746 52 E HN 0.518 nan 8.360 nan 0.000 0.450 53 F N 0.058 119.882 119.950 -0.210 0.000 2.367 53 F HA 0.093 4.620 4.527 0.001 0.000 0.298 53 F C 2.303 177.924 175.800 -0.298 0.000 1.094 53 F CA 0.973 58.842 58.000 -0.218 0.000 1.409 53 F CB -0.469 38.463 39.000 -0.113 0.000 1.064 53 F HN 0.125 nan 8.300 nan 0.000 0.528 54 G N -0.274 108.362 108.800 -0.272 0.000 2.402 54 G HA2 -0.196 3.764 3.960 0.001 0.000 0.216 54 G HA3 -0.196 3.764 3.960 0.001 0.000 0.216 54 G C 1.564 176.337 174.900 -0.210 0.000 1.162 54 G CA 0.654 45.558 45.100 -0.327 0.000 0.777 54 G HN 0.328 nan 8.290 nan 0.000 0.539 55 E N -0.221 119.863 120.200 -0.193 0.000 2.106 55 E HA -0.151 4.199 4.350 0.001 0.000 0.192 55 E C 2.431 178.914 176.600 -0.195 0.000 0.984 55 E CA 0.939 57.252 56.400 -0.144 0.000 0.806 55 E CB -0.112 29.526 29.700 -0.103 0.000 0.750 55 E HN 0.583 nan 8.360 nan 0.000 0.458 56 Q N 0.418 119.985 119.800 -0.389 0.000 2.050 56 Q HA -0.187 4.154 4.340 0.001 0.000 0.202 56 Q C 2.260 178.035 176.000 -0.374 0.000 0.980 56 Q CA 1.248 56.614 55.803 -0.728 0.000 0.840 56 Q CB -0.019 28.076 28.738 -1.073 0.000 0.898 56 Q HN 0.217 nan 8.270 nan 0.000 0.424 57 M N 0.691 120.155 119.600 -0.227 0.000 2.086 57 M HA -0.195 4.286 4.480 0.001 0.000 0.261 57 M C 1.469 177.720 176.300 -0.081 0.000 1.067 57 M CA 1.897 57.117 55.300 -0.134 0.000 1.116 57 M CB -0.652 31.859 32.600 -0.148 0.000 1.348 57 M HN 0.231 nan 8.290 nan 0.000 0.407 58 D N 0.300 120.655 120.400 -0.076 0.000 2.097 58 D HA -0.177 4.464 4.640 0.001 0.000 0.195 58 D C 1.848 178.154 176.300 0.011 0.000 0.989 58 D CA 1.246 55.230 54.000 -0.027 0.000 0.827 58 D CB -0.062 40.718 40.800 -0.032 0.000 0.966 58 D HN 0.352 nan 8.370 nan 0.000 0.456 59 E N 0.010 120.231 120.200 0.035 0.000 2.106 59 E HA -0.085 4.266 4.350 0.001 0.000 0.192 59 E C 2.368 179.053 176.600 0.141 0.000 0.984 59 E CA 0.259 56.733 56.400 0.124 0.000 0.806 59 E CB -0.149 29.712 29.700 0.268 0.000 0.750 59 E HN 0.204 nan 8.360 nan 0.000 0.458 60 V N 1.378 121.366 119.914 0.124 0.000 2.307 60 V HA -0.234 3.886 4.120 0.001 0.000 0.245 60 V C 2.423 178.542 176.094 0.043 0.000 1.045 60 V CA 1.795 64.157 62.300 0.103 0.000 1.024 60 V CB -0.751 31.106 31.823 0.057 0.000 0.651 60 V HN 0.242 nan 8.190 nan 0.000 0.449 61 A N -0.553 122.281 122.820 0.022 0.000 1.898 61 A HA -0.222 4.099 4.320 0.001 0.000 0.216 61 A C 2.159 179.753 177.584 0.017 0.000 1.181 61 A CA 1.749 53.795 52.037 0.014 0.000 0.620 61 A CB -0.442 18.570 19.000 0.021 0.000 0.819 61 A HN 0.620 nan 8.150 nan 0.000 0.442 62 E N -0.958 119.258 120.200 0.027 0.000 2.106 62 E HA -0.207 4.143 4.350 0.001 0.000 0.192 62 E C 2.282 178.895 176.600 0.022 0.000 0.984 62 E CA 1.135 57.550 56.400 0.025 0.000 0.806 62 E CB -0.109 29.610 29.700 0.030 0.000 0.750 62 E HN 0.435 nan 8.360 nan 0.000 0.458 63 R N 1.287 121.806 120.500 0.031 0.000 2.066 63 R HA -0.116 4.225 4.340 0.001 0.000 0.232 63 R C 2.203 178.512 176.300 0.014 0.000 1.131 63 R CA 0.855 56.969 56.100 0.024 0.000 0.955 63 R CB -0.828 29.493 30.300 0.035 0.000 0.851 63 R HN 0.160 nan 8.270 nan 0.000 0.432 64 L N 0.424 121.655 121.223 0.012 0.000 2.013 64 L HA -0.136 4.205 4.340 0.001 0.000 0.212 64 L C 1.999 178.862 176.870 -0.011 0.000 1.073 64 L CA 1.815 56.653 54.840 -0.005 0.000 0.753 64 L CB -0.711 41.333 42.059 -0.025 0.000 0.890 64 L HN 0.311 nan 8.230 nan 0.000 0.432 65 L N -0.530 120.689 121.223 -0.007 0.000 2.013 65 L HA -0.255 4.086 4.340 0.001 0.000 0.212 65 L C 2.659 179.527 176.870 -0.003 0.000 1.073 65 L CA 1.569 56.406 54.840 -0.006 0.000 0.753 65 L CB -0.941 41.120 42.059 0.002 0.000 0.890 65 L HN 0.413 nan 8.230 nan 0.000 0.432 66 A N 0.341 123.161 122.820 0.001 0.000 2.024 66 A HA -0.164 4.157 4.320 0.001 0.000 0.220 66 A C 1.964 179.546 177.584 -0.003 0.000 1.164 66 A CA 1.760 53.797 52.037 -0.000 0.000 0.643 66 A CB -0.853 18.148 19.000 0.001 0.000 0.806 66 A HN 0.641 nan 8.150 nan 0.000 0.451 67 I N -5.013 115.555 120.570 -0.003 0.000 3.855 67 I HA 0.523 4.693 4.170 0.001 0.000 0.327 67 I C 1.027 177.141 176.117 -0.006 0.000 1.359 67 I CA 0.452 61.750 61.300 -0.004 0.000 1.142 67 I CB -0.220 37.779 38.000 -0.001 0.000 1.041 67 I HN 0.291 nan 8.210 nan 0.000 0.403 68 G N 1.039 109.834 108.800 -0.008 0.000 2.143 68 G HA2 -0.214 3.747 3.960 0.001 0.000 0.249 68 G HA3 -0.214 3.747 3.960 0.001 0.000 0.249 68 G C 0.517 175.407 174.900 -0.017 0.000 0.981 68 G CA -0.118 44.976 45.100 -0.010 0.000 0.665 68 G HN 0.860 nan 8.290 nan 0.000 0.528 69 G N -0.778 108.008 108.800 -0.024 0.000 2.580 69 G HA2 0.572 4.533 3.960 0.001 0.000 0.278 69 G HA3 0.572 4.533 3.960 0.001 0.000 0.278 69 G C -0.027 174.840 174.900 -0.055 0.000 1.212 69 G CA 0.466 45.539 45.100 -0.044 0.000 0.939 69 G HN 0.886 nan 8.290 nan 0.000 0.513 70 S N 2.074 117.719 115.700 -0.092 0.000 2.718 70 S HA 0.426 4.896 4.470 0.001 0.000 0.294 70 S C -2.536 171.959 174.600 -0.175 0.000 1.157 70 S CA -0.699 57.444 58.200 -0.095 0.000 1.121 70 S CB 1.960 65.119 63.200 -0.069 0.000 1.015 70 S HN 0.554 nan 8.310 nan 0.000 0.479 71 P HA 0.185 nan 4.420 nan 0.000 0.271 71 P C -0.507 176.752 177.300 -0.069 0.000 1.216 71 P CA -0.354 62.666 63.100 -0.134 0.000 0.776 71 P CB 0.249 31.945 31.700 -0.007 0.000 0.881 72 F N 1.359 121.391 119.950 0.136 0.000 2.608 72 F HA -0.005 4.523 4.527 0.001 0.000 0.380 72 F C 1.672 177.587 175.800 0.191 0.000 1.083 72 F CA 0.620 58.699 58.000 0.132 0.000 1.266 72 F CB 0.024 39.159 39.000 0.225 0.000 1.076 72 F HN 0.351 nan 8.300 nan 0.000 0.574 73 S N -0.490 115.293 115.700 0.138 0.000 3.031 73 S HA 0.226 4.696 4.470 0.001 0.000 0.253 73 S C -0.229 174.276 174.600 -0.159 0.000 0.996 73 S CA -0.065 58.179 58.200 0.073 0.000 1.098 73 S CB -0.052 63.200 63.200 0.087 0.000 1.042 73 S HN 0.715 nan 8.310 nan 0.000 0.593 74 T N -1.296 112.922 114.554 -0.559 0.000 2.900 74 T HA 0.658 5.008 4.350 0.001 0.000 0.303 74 T C 0.586 174.706 174.700 -0.967 0.000 1.142 74 T CA -0.816 60.968 62.100 -0.526 0.000 1.007 74 T CB 1.054 69.762 68.868 -0.267 0.000 1.156 74 T HN -0.082 nan 8.240 nan 0.000 0.490 75 L N 1.491 122.433 121.223 -0.468 0.000 2.042 75 L HA 0.048 4.389 4.340 0.001 0.000 0.210 75 L C 2.834 179.578 176.870 -0.209 0.000 1.076 75 L CA 1.784 56.494 54.840 -0.216 0.000 0.749 75 L CB -0.640 41.424 42.059 0.007 0.000 0.893 75 L HN 0.854 nan 8.230 nan 0.000 0.432 76 K N 0.076 120.351 120.400 -0.208 0.000 2.032 76 K HA -0.245 4.076 4.320 0.001 0.000 0.209 76 K C 1.999 178.464 176.600 -0.225 0.000 1.048 76 K CA 1.953 58.144 56.287 -0.160 0.000 0.927 76 K CB -0.065 32.361 32.500 -0.124 0.000 0.712 76 K HN 0.397 nan 8.250 nan 0.000 0.441 77 E N -0.438 119.554 120.200 -0.347 0.000 2.106 77 E HA -0.148 4.203 4.350 0.001 0.000 0.192 77 E C 1.921 178.238 176.600 -0.471 0.000 0.984 77 E CA 1.401 57.530 56.400 -0.451 0.000 0.806 77 E CB -0.156 29.322 29.700 -0.370 0.000 0.750 77 E HN 0.370 nan 8.360 nan 0.000 0.458 78 F N 0.798 120.616 119.950 -0.220 0.000 2.102 78 F HA -0.183 4.345 4.527 0.001 0.000 0.298 78 F C 2.285 177.969 175.800 -0.193 0.000 1.105 78 F CA 0.362 58.249 58.000 -0.188 0.000 1.239 78 F CB -0.256 38.705 39.000 -0.065 0.000 0.991 78 F HN -0.031 nan 8.300 nan 0.000 0.474 79 L N 0.149 121.393 121.223 0.035 0.000 2.046 79 L HA -0.224 4.117 4.340 0.001 0.000 0.208 79 L C 2.222 179.050 176.870 -0.069 0.000 1.077 79 L CA 1.506 56.339 54.840 -0.012 0.000 0.747 79 L CB -0.603 41.452 42.059 -0.007 0.000 0.896 79 L HN 0.204 nan 8.230 nan 0.000 0.432 80 E N -0.227 119.895 120.200 -0.131 0.000 2.268 80 E HA -0.159 4.191 4.350 0.001 0.000 0.195 80 E C 1.404 177.911 176.600 -0.154 0.000 0.995 80 E CA 1.099 57.417 56.400 -0.137 0.000 0.836 80 E CB 0.036 29.639 29.700 -0.163 0.000 0.763 80 E HN 0.578 nan 8.360 nan 0.000 0.491 81 N N -0.263 118.294 118.700 -0.239 0.000 2.348 81 N HA 0.122 4.863 4.740 0.001 0.000 0.183 81 N C -0.144 175.259 175.510 -0.178 0.000 1.094 81 N CA 0.104 53.030 53.050 -0.207 0.000 0.885 81 N CB 0.667 38.871 38.487 -0.471 0.000 1.065 81 N HN -0.029 nan 8.380 nan 0.000 0.472 82 A N 0.622 123.325 122.820 -0.196 0.000 2.462 82 A HA 0.253 4.574 4.320 0.001 0.000 0.243 82 A C 1.176 178.700 177.584 -0.100 0.000 1.076 82 A CA -0.037 51.851 52.037 -0.248 0.000 0.773 82 A CB 0.187 19.104 19.000 -0.139 0.000 1.010 82 A HN 0.335 nan 8.150 nan 0.000 0.493 83 S N 1.253 116.916 115.700 -0.063 0.000 2.503 83 S HA 0.082 4.553 4.470 0.001 0.000 0.217 83 S C 0.435 175.047 174.600 0.021 0.000 0.999 83 S CA 0.318 58.570 58.200 0.087 0.000 0.914 83 S CB -0.367 62.980 63.200 0.244 0.000 0.782 83 S HN 0.471 nan 8.310 nan 0.000 0.520 84 V N 3.790 123.686 119.914 -0.030 0.000 2.485 84 V HA 0.182 4.303 4.120 0.001 0.000 0.287 84 V C 0.294 176.378 176.094 -0.016 0.000 1.022 84 V CA 0.039 62.316 62.300 -0.038 0.000 1.067 84 V CB 0.355 32.142 31.823 -0.059 0.000 0.967 84 V HN 0.418 nan 8.190 nan 0.000 0.479 85 E N 4.661 124.857 120.200 -0.007 0.000 2.277 85 E HA 0.438 4.788 4.350 0.001 0.000 0.274 85 E C -0.209 176.397 176.600 0.009 0.000 1.022 85 E CA -0.383 56.018 56.400 0.002 0.000 0.853 85 E CB 1.880 31.580 29.700 0.001 0.000 1.086 85 E HN 0.900 nan 8.360 nan 0.000 0.397 86 E N -0.353 119.855 120.200 0.015 0.000 2.343 86 E HA 0.777 5.128 4.350 0.001 0.000 0.270 86 E C -1.469 175.144 176.600 0.021 0.000 0.895 86 E CA -1.292 55.122 56.400 0.024 0.000 0.767 86 E CB 1.956 31.677 29.700 0.035 0.000 1.248 86 E HN 0.345 nan 8.360 nan 0.000 0.440 87 A N 2.693 125.529 122.820 0.026 0.000 2.398 87 A HA 0.593 4.913 4.320 0.001 0.000 0.301 87 A C -2.556 175.047 177.584 0.032 0.000 1.041 87 A CA -1.534 50.512 52.037 0.015 0.000 0.711 87 A CB 0.904 19.900 19.000 -0.006 0.000 1.240 87 A HN 0.600 nan 8.150 nan 0.000 0.420 88 P HA 0.045 nan 4.420 nan 0.000 0.269 88 P C -1.024 176.284 177.300 0.013 0.000 1.215 88 P CA 0.159 63.289 63.100 0.050 0.000 0.780 88 P CB 0.352 32.072 31.700 0.035 0.000 0.898 89 Y N 2.028 122.241 120.300 -0.144 0.000 2.585 89 Y HA 0.114 4.665 4.550 0.001 0.000 0.354 89 Y C 1.502 177.238 175.900 -0.273 0.000 1.024 89 Y CA 0.563 58.458 58.100 -0.341 0.000 1.321 89 Y CB 0.193 38.110 38.460 -0.906 0.000 1.151 89 Y HN 0.460 nan 8.280 nan 0.000 0.525 90 T N 1.110 115.431 114.554 -0.388 0.000 3.348 90 T HA 0.264 4.614 4.350 0.001 0.000 0.233 90 T C 0.300 174.769 174.700 -0.384 0.000 0.960 90 T CA -0.181 61.760 62.100 -0.265 0.000 1.343 90 T CB -0.030 68.741 68.868 -0.162 0.000 1.068 90 T HN 0.286 nan 8.240 nan 0.000 0.410 91 K N 3.068 123.215 120.400 -0.423 0.000 2.237 91 K HA 0.371 4.691 4.320 0.001 0.000 0.270 91 K C -2.616 173.612 176.600 -0.620 0.000 1.015 91 K CA -2.082 53.981 56.287 -0.372 0.000 0.949 91 K CB 0.442 32.800 32.500 -0.236 0.000 0.976 91 K HN 0.292 nan 8.250 nan 0.000 0.472 92 P HA 0.032 nan 4.420 nan 0.000 0.265 92 P C -0.977 176.226 177.300 -0.161 0.000 1.193 92 P CA 0.101 63.078 63.100 -0.205 0.000 0.765 92 P CB 0.544 32.243 31.700 -0.002 0.000 0.823 93 K N 1.510 121.909 120.400 -0.002 0.000 2.207 93 K HA 0.491 4.811 4.320 0.001 0.000 0.255 93 K C 0.167 176.848 176.600 0.134 0.000 0.941 93 K CA -0.428 55.897 56.287 0.063 0.000 0.825 93 K CB 0.986 33.574 32.500 0.146 0.000 1.119 93 K HN 0.299 nan 8.250 nan 0.000 0.430 94 T N 2.686 117.287 114.554 0.080 0.000 2.849 94 T HA 0.027 4.378 4.350 0.001 0.000 0.284 94 T C 1.405 176.162 174.700 0.094 0.000 1.004 94 T CA -0.687 61.461 62.100 0.080 0.000 1.021 94 T CB 0.560 69.456 68.868 0.047 0.000 1.013 94 T HN 0.578 nan 8.240 nan 0.000 0.527 95 M N 1.396 121.056 119.600 0.100 0.000 2.103 95 M HA -0.221 4.260 4.480 0.001 0.000 0.255 95 M C 1.220 177.583 176.300 0.106 0.000 1.074 95 M CA 2.070 57.438 55.300 0.114 0.000 1.090 95 M CB -0.933 31.757 32.600 0.149 0.000 1.325 95 M HN 0.586 nan 8.290 nan 0.000 0.403 96 D N 0.236 120.693 120.400 0.097 0.000 2.092 96 D HA -0.230 4.411 4.640 0.001 0.000 0.193 96 D C 2.003 178.337 176.300 0.057 0.000 0.994 96 D CA 1.921 55.970 54.000 0.082 0.000 0.828 96 D CB -0.455 40.377 40.800 0.054 0.000 0.963 96 D HN 0.667 nan 8.370 nan 0.000 0.450 97 Q N 0.390 120.217 119.800 0.045 0.000 2.046 97 Q HA -0.073 4.267 4.340 0.001 0.000 0.200 97 Q C 2.671 178.685 176.000 0.022 0.000 0.975 97 Q CA 0.754 56.574 55.803 0.028 0.000 0.836 97 Q CB -0.258 28.494 28.738 0.023 0.000 0.896 97 Q HN 0.306 nan 8.270 nan 0.000 0.428 98 L N -0.000 121.243 121.223 0.034 0.000 2.093 98 L HA -0.140 4.201 4.340 0.001 0.000 0.208 98 L C 2.484 179.320 176.870 -0.056 0.000 1.085 98 L CA 0.665 55.510 54.840 0.007 0.000 0.755 98 L CB -0.275 41.802 42.059 0.029 0.000 0.904 98 L HN 0.297 nan 8.230 nan 0.000 0.435 99 M N -0.982 118.592 119.600 -0.043 0.000 2.254 99 M HA -0.141 4.339 4.480 0.001 0.000 0.265 99 M C 2.201 178.466 176.300 -0.059 0.000 1.066 99 M CA 1.312 56.557 55.300 -0.092 0.000 1.123 99 M CB -0.968 31.634 32.600 0.003 0.000 1.388 99 M HN 0.214 nan 8.290 nan 0.000 0.425 100 E N 0.611 120.807 120.200 -0.007 0.000 2.106 100 E HA -0.210 4.141 4.350 0.001 0.000 0.192 100 E C 1.405 177.994 176.600 -0.019 0.000 0.984 100 E CA 1.290 57.692 56.400 0.003 0.000 0.806 100 E CB -0.069 29.642 29.700 0.017 0.000 0.750 100 E HN 0.415 nan 8.360 nan 0.000 0.458 101 D N 0.436 120.819 120.400 -0.029 0.000 2.117 101 D HA -0.141 4.500 4.640 0.001 0.000 0.198 101 D C 2.159 178.430 176.300 -0.049 0.000 0.982 101 D CA 0.565 54.546 54.000 -0.031 0.000 0.828 101 D CB -0.295 40.492 40.800 -0.021 0.000 0.967 101 D HN 0.151 nan 8.370 nan 0.000 0.464 102 L N 0.199 121.367 121.223 -0.092 0.000 1.989 102 L HA -0.160 4.181 4.340 0.001 0.000 0.211 102 L C 2.273 179.075 176.870 -0.114 0.000 1.071 102 L CA 1.357 56.118 54.840 -0.132 0.000 0.749 102 L CB -0.683 41.173 42.059 -0.339 0.000 0.890 102 L HN 0.023 nan 8.230 nan 0.000 0.431 103 V N 0.515 120.369 119.914 -0.100 0.000 2.287 103 V HA -0.234 3.887 4.120 0.001 0.000 0.248 103 V C 2.806 178.877 176.094 -0.038 0.000 1.053 103 V CA 1.808 64.093 62.300 -0.026 0.000 1.027 103 V CB -1.409 30.436 31.823 0.037 0.000 0.646 103 V HN 0.675 nan 8.190 nan 0.000 0.447 104 G N -0.285 108.491 108.800 -0.040 0.000 2.476 104 G HA2 -0.296 3.665 3.960 0.001 0.000 0.218 104 G HA3 -0.296 3.665 3.960 0.001 0.000 0.218 104 G C 1.677 176.524 174.900 -0.087 0.000 1.164 104 G CA 1.780 46.854 45.100 -0.043 0.000 0.768 104 G HN 0.498 nan 8.290 nan 0.000 0.560 105 T N 1.202 115.680 114.554 -0.126 0.000 2.821 105 T HA 0.026 4.377 4.350 0.001 0.000 0.267 105 T C 2.441 176.883 174.700 -0.430 0.000 1.046 105 T CA 0.822 62.775 62.100 -0.245 0.000 1.139 105 T CB -0.162 68.589 68.868 -0.195 0.000 0.871 105 T HN 0.156 nan 8.240 nan 0.000 0.454 106 L N 0.665 121.661 121.223 -0.378 0.000 2.083 106 L HA -0.095 4.246 4.340 0.001 0.000 0.209 106 L C 2.726 179.476 176.870 -0.200 0.000 1.083 106 L CA 1.398 56.026 54.840 -0.352 0.000 0.752 106 L CB -0.510 41.466 42.059 -0.139 0.000 0.899 106 L HN 0.304 nan 8.230 nan 0.000 0.433 107 E N 0.044 120.176 120.200 -0.112 0.000 2.072 107 E HA -0.246 4.104 4.350 0.001 0.000 0.191 107 E C 2.230 178.791 176.600 -0.065 0.000 0.985 107 E CA 1.038 57.406 56.400 -0.053 0.000 0.801 107 E CB -0.123 29.568 29.700 -0.015 0.000 0.750 107 E HN 0.419 nan 8.360 nan 0.000 0.452 108 L N 0.873 122.037 121.223 -0.097 0.000 2.017 108 L HA -0.211 4.130 4.340 0.001 0.000 0.208 108 L C 2.181 179.003 176.870 -0.081 0.000 1.073 108 L CA 1.261 56.059 54.840 -0.070 0.000 0.745 108 L CB -0.101 41.912 42.059 -0.076 0.000 0.894 108 L HN 0.158 nan 8.230 nan 0.000 0.432 109 L N -0.358 120.735 121.223 -0.218 0.000 2.046 109 L HA -0.224 4.117 4.340 0.001 0.000 0.208 109 L C 2.892 179.571 176.870 -0.319 0.000 1.077 109 L CA 1.464 56.112 54.840 -0.320 0.000 0.747 109 L CB -0.687 41.026 42.059 -0.578 0.000 0.896 109 L HN 0.359 nan 8.230 nan 0.000 0.432 110 R N 0.470 120.845 120.500 -0.209 0.000 2.080 110 R HA -0.200 4.140 4.340 0.001 0.000 0.236 110 R C 1.813 178.154 176.300 0.069 0.000 1.137 110 R CA 2.226 58.288 56.100 -0.063 0.000 0.943 110 R CB -0.272 30.023 30.300 -0.008 0.000 0.846 110 R HN 0.314 nan 8.270 nan 0.000 0.431 111 D N 0.400 120.834 120.400 0.057 0.000 2.144 111 D HA -0.142 4.499 4.640 0.001 0.000 0.199 111 D C 1.828 178.224 176.300 0.160 0.000 0.984 111 D CA 1.294 55.348 54.000 0.091 0.000 0.834 111 D CB -0.184 40.652 40.800 0.058 0.000 0.955 111 D HN 0.466 nan 8.370 nan 0.000 0.465 112 E N -0.414 119.922 120.200 0.227 0.000 2.072 112 E HA -0.134 4.216 4.350 0.001 0.000 0.191 112 E C 2.142 179.112 176.600 0.617 0.000 0.985 112 E CA 0.523 57.161 56.400 0.396 0.000 0.801 112 E CB -0.186 29.756 29.700 0.402 0.000 0.750 112 E HN 0.486 nan 8.360 nan 0.000 0.452 113 Y N 0.869 121.372 120.300 0.339 0.000 2.181 113 Y HA -0.247 4.304 4.550 0.001 0.000 0.288 113 Y C 2.549 178.514 175.900 0.109 0.000 1.146 113 Y CA 0.666 58.966 58.100 0.333 0.000 1.164 113 Y CB 0.036 38.658 38.460 0.269 0.000 0.982 113 Y HN -0.052 nan 8.280 nan 0.000 0.515 114 K N 1.079 121.627 120.400 0.246 0.000 2.063 114 K HA -0.216 4.105 4.320 0.001 0.000 0.208 114 K C 1.769 178.374 176.600 0.008 0.000 1.048 114 K CA 1.716 58.064 56.287 0.101 0.000 0.928 114 K CB -0.347 32.204 32.500 0.085 0.000 0.713 114 K HN 0.377 nan 8.250 nan 0.000 0.442 115 Q N -1.051 118.759 119.800 0.015 0.000 2.084 115 Q HA -0.054 4.287 4.340 0.001 0.000 0.202 115 Q C 2.151 177.951 176.000 -0.334 0.000 0.978 115 Q CA 1.493 57.248 55.803 -0.079 0.000 0.844 115 Q CB -0.391 28.356 28.738 0.016 0.000 0.898 115 Q HN 0.530 nan 8.270 nan 0.000 0.426 116 G N 0.969 109.353 108.800 -0.694 0.000 2.422 116 G HA2 -0.224 3.736 3.960 0.001 0.000 0.218 116 G HA3 -0.224 3.736 3.960 0.001 0.000 0.218 116 G C 1.407 175.919 174.900 -0.647 0.000 1.146 116 G CA 0.591 44.783 45.100 -1.513 0.000 0.769 116 G HN 0.215 nan 8.290 nan 0.000 0.547 117 I N 0.089 120.469 120.570 -0.315 0.000 2.226 117 I HA -0.110 4.061 4.170 0.001 0.000 0.245 117 I C 2.683 178.710 176.117 -0.151 0.000 1.100 117 I CA 1.260 62.461 61.300 -0.165 0.000 1.374 117 I CB -0.112 37.851 38.000 -0.061 0.000 1.057 117 I HN 0.168 nan 8.210 nan 0.000 0.413 118 E N 0.946 121.057 120.200 -0.148 0.000 2.051 118 E HA -0.235 4.115 4.350 0.001 0.000 0.192 118 E C 2.175 178.701 176.600 -0.124 0.000 0.991 118 E CA 1.146 57.480 56.400 -0.110 0.000 0.799 118 E CB -0.142 29.503 29.700 -0.092 0.000 0.748 118 E HN 0.431 nan 8.360 nan 0.000 0.449 119 L N 0.418 121.531 121.223 -0.182 0.000 2.017 119 L HA -0.172 4.169 4.340 0.001 0.000 0.208 119 L C 2.300 179.085 176.870 -0.142 0.000 1.073 119 L CA 2.128 56.868 54.840 -0.167 0.000 0.745 119 L CB -0.750 41.168 42.059 -0.236 0.000 0.894 119 L HN 0.337 nan 8.230 nan 0.000 0.432 120 T N -3.857 110.590 114.554 -0.178 0.000 2.833 120 T HA -0.231 4.119 4.350 0.001 0.000 0.269 120 T C 1.725 176.373 174.700 -0.088 0.000 1.054 120 T CA 1.309 63.335 62.100 -0.124 0.000 1.135 120 T CB -0.566 68.225 68.868 -0.129 0.000 0.869 120 T HN 0.488 nan 8.240 nan 0.000 0.466 121 D N 1.512 121.858 120.400 -0.089 0.000 2.097 121 D HA -0.095 4.546 4.640 0.001 0.000 0.197 121 D C 2.076 178.344 176.300 -0.054 0.000 0.984 121 D CA 1.030 54.991 54.000 -0.065 0.000 0.826 121 D CB 0.012 40.776 40.800 -0.061 0.000 0.973 121 D HN 0.422 nan 8.370 nan 0.000 0.460 122 K N 0.522 120.888 120.400 -0.057 0.000 2.063 122 K HA -0.115 4.206 4.320 0.001 0.000 0.208 122 K C 2.056 178.633 176.600 -0.038 0.000 1.048 122 K CA 1.007 57.267 56.287 -0.044 0.000 0.928 122 K CB -0.003 32.470 32.500 -0.045 0.000 0.713 122 K HN 0.224 nan 8.250 nan 0.000 0.442 123 E N -0.361 119.812 120.200 -0.044 0.000 2.482 123 E HA -0.023 4.328 4.350 0.001 0.000 0.196 123 E C 0.750 177.332 176.600 -0.030 0.000 1.047 123 E CA 0.416 56.795 56.400 -0.034 0.000 0.869 123 E CB 0.206 29.887 29.700 -0.033 0.000 0.836 123 E HN 0.515 nan 8.360 nan 0.000 0.520 124 G N 2.897 111.676 108.800 -0.035 0.000 2.160 124 G HA2 -0.256 3.704 3.960 0.001 0.000 0.251 124 G HA3 -0.256 3.704 3.960 0.001 0.000 0.251 124 G C -0.083 174.798 174.900 -0.032 0.000 1.008 124 G CA 0.433 45.514 45.100 -0.032 0.000 0.724 124 G HN 0.268 nan 8.290 nan 0.000 0.514 125 D N 0.730 121.107 120.400 -0.038 0.000 2.522 125 D HA 0.290 4.931 4.640 0.001 0.000 0.218 125 D C 1.413 177.686 176.300 -0.045 0.000 1.149 125 D CA -0.352 53.627 54.000 -0.036 0.000 0.981 125 D CB -0.068 40.713 40.800 -0.031 0.000 1.041 125 D HN 0.338 nan 8.370 nan 0.000 0.518 126 D N 1.808 122.183 120.400 -0.042 0.000 2.144 126 D HA -0.139 4.502 4.640 0.001 0.000 0.199 126 D C 1.949 178.216 176.300 -0.055 0.000 0.984 126 D CA 0.823 54.795 54.000 -0.047 0.000 0.834 126 D CB 0.505 41.281 40.800 -0.039 0.000 0.955 126 D HN 0.287 nan 8.370 nan 0.000 0.465 127 V N 1.572 121.456 119.914 -0.050 0.000 2.261 127 V HA -0.218 3.903 4.120 0.001 0.000 0.246 127 V C 2.645 178.694 176.094 -0.075 0.000 1.047 127 V CA 2.013 64.278 62.300 -0.058 0.000 1.015 127 V CB -0.892 30.904 31.823 -0.044 0.000 0.642 127 V HN 0.214 nan 8.190 nan 0.000 0.446 128 T N 0.150 114.668 114.554 -0.059 0.000 2.788 128 T HA -0.223 4.128 4.350 0.001 0.000 0.268 128 T C 1.873 176.520 174.700 -0.088 0.000 1.044 128 T CA 1.642 63.706 62.100 -0.059 0.000 1.139 128 T CB -0.521 68.333 68.868 -0.024 0.000 0.867 128 T HN 0.545 nan 8.240 nan 0.000 0.454 129 N N 1.239 119.887 118.700 -0.087 0.000 2.013 129 N HA -0.192 4.549 4.740 0.001 0.000 0.195 129 N C 1.448 176.894 175.510 -0.107 0.000 1.051 129 N CA 1.931 54.925 53.050 -0.095 0.000 0.851 129 N CB -0.259 38.181 38.487 -0.079 0.000 1.044 129 N HN 0.206 nan 8.380 nan 0.000 0.422 130 D N 0.585 120.920 120.400 -0.109 0.000 2.123 130 D HA -0.155 4.486 4.640 0.001 0.000 0.196 130 D C 2.009 178.181 176.300 -0.214 0.000 0.992 130 D CA 0.850 54.774 54.000 -0.128 0.000 0.833 130 D CB -0.204 40.533 40.800 -0.106 0.000 0.954 130 D HN 0.344 nan 8.370 nan 0.000 0.455 131 M N -0.258 119.180 119.600 -0.270 0.000 2.080 131 M HA -0.169 4.312 4.480 0.001 0.000 0.260 131 M C 1.799 177.685 176.300 -0.691 0.000 1.068 131 M CA 1.391 56.380 55.300 -0.520 0.000 1.109 131 M CB -0.058 32.323 32.600 -0.366 0.000 1.342 131 M HN 0.052 nan 8.290 nan 0.000 0.405 132 L N -0.145 120.897 121.223 -0.302 0.000 2.093 132 L HA -0.202 4.139 4.340 0.001 0.000 0.208 132 L C 2.310 179.195 176.870 0.026 0.000 1.085 132 L CA 0.983 55.757 54.840 -0.110 0.000 0.755 132 L CB -0.631 41.377 42.059 -0.084 0.000 0.904 132 L HN 0.361 nan 8.230 nan 0.000 0.435 133 I N 0.129 120.668 120.570 -0.051 0.000 2.179 133 I HA -0.292 3.879 4.170 0.001 0.000 0.242 133 I C 2.861 178.983 176.117 0.008 0.000 1.088 133 I CA 1.235 62.536 61.300 0.001 0.000 1.357 133 I CB -0.521 37.460 38.000 -0.033 0.000 1.051 133 I HN 0.196 nan 8.210 nan 0.000 0.409 134 A N 0.831 123.584 122.820 -0.112 0.000 1.917 134 A HA -0.223 4.098 4.320 0.001 0.000 0.219 134 A C 2.241 179.891 177.584 0.110 0.000 1.182 134 A CA 1.658 53.641 52.037 -0.090 0.000 0.633 134 A CB -1.141 17.714 19.000 -0.241 0.000 0.819 134 A HN 0.424 nan 8.150 nan 0.000 0.448 135 F N -0.400 119.618 119.950 0.113 0.000 2.163 135 F HA -0.119 4.409 4.527 0.001 0.000 0.297 135 F C 2.422 178.350 175.800 0.213 0.000 1.094 135 F CA 1.284 59.390 58.000 0.178 0.000 1.290 135 F CB -0.077 39.129 39.000 0.343 0.000 1.017 135 F HN 0.198 nan 8.300 nan 0.000 0.483 136 K N 1.228 121.895 120.400 0.445 0.000 2.097 136 K HA -0.152 4.169 4.320 0.001 0.000 0.206 136 K C 2.198 178.913 176.600 0.191 0.000 1.049 136 K CA 1.074 57.536 56.287 0.292 0.000 0.933 136 K CB -0.242 32.422 32.500 0.275 0.000 0.717 136 K HN 0.172 nan 8.250 nan 0.000 0.442 137 A N 0.642 123.557 122.820 0.158 0.000 1.892 137 A HA -0.216 4.105 4.320 0.001 0.000 0.218 137 A C 2.223 179.869 177.584 0.103 0.000 1.188 137 A CA 2.292 54.390 52.037 0.101 0.000 0.631 137 A CB -1.022 18.017 19.000 0.066 0.000 0.822 137 A HN 0.464 nan 8.150 nan 0.000 0.447 138 S N -0.555 115.229 115.700 0.140 0.000 2.345 138 S HA -0.114 4.357 4.470 0.001 0.000 0.220 138 S C 1.925 176.653 174.600 0.214 0.000 1.031 138 S CA 1.368 59.637 58.200 0.116 0.000 0.996 138 S CB -0.544 62.753 63.200 0.161 0.000 0.882 138 S HN 0.468 nan 8.310 nan 0.000 0.445 139 I N 1.814 122.575 120.570 0.318 0.000 2.151 139 I HA -0.220 3.950 4.170 0.001 0.000 0.243 139 I C 2.191 178.464 176.117 0.260 0.000 1.080 139 I CA 1.629 63.144 61.300 0.358 0.000 1.339 139 I CB -0.501 37.609 38.000 0.183 0.000 1.039 139 I HN 0.281 nan 8.210 nan 0.000 0.409 140 D N 0.717 121.224 120.400 0.180 0.000 2.123 140 D HA -0.223 4.417 4.640 0.001 0.000 0.196 140 D C 2.072 178.496 176.300 0.207 0.000 0.992 140 D CA 1.294 55.391 54.000 0.162 0.000 0.833 140 D CB -0.222 40.646 40.800 0.113 0.000 0.954 140 D HN 0.303 nan 8.370 nan 0.000 0.455 141 K N -0.093 120.403 120.400 0.160 0.000 2.026 141 K HA -0.165 4.155 4.320 0.001 0.000 0.208 141 K C 2.119 178.803 176.600 0.140 0.000 1.048 141 K CA 1.145 57.549 56.287 0.196 0.000 0.929 141 K CB 0.019 32.539 32.500 0.034 0.000 0.713 141 K HN 0.200 nan 8.250 nan 0.000 0.439 142 H N 0.393 119.570 119.070 0.179 0.000 2.387 142 H HA -0.095 4.461 4.556 0.001 0.000 0.299 142 H C 2.229 177.662 175.328 0.175 0.000 1.090 142 H CA 1.645 57.761 56.048 0.112 0.000 1.332 142 H CB -0.162 29.799 29.762 0.332 0.000 1.386 142 H HN 0.261 nan 8.280 nan 0.000 0.516 143 I N -0.214 120.557 120.570 0.334 0.000 2.179 143 I HA -0.287 3.884 4.170 0.001 0.000 0.242 143 I C 2.705 178.971 176.117 0.248 0.000 1.088 143 I CA 1.314 62.778 61.300 0.273 0.000 1.357 143 I CB -0.351 37.772 38.000 0.206 0.000 1.051 143 I HN 0.275 nan 8.210 nan 0.000 0.409 144 W N 1.990 123.339 121.300 0.081 0.000 2.317 144 W HA -0.268 4.393 4.660 0.001 0.000 0.318 144 W C 2.384 178.928 176.519 0.042 0.000 1.227 144 W CA 1.665 59.039 57.345 0.049 0.000 1.269 144 W CB -0.542 28.927 29.460 0.016 0.000 1.155 144 W HN -0.011 nan 8.180 nan 0.000 0.484 145 M N -0.614 118.609 119.600 -0.627 0.000 2.065 145 M HA -0.192 4.289 4.480 0.001 0.000 0.259 145 M C 2.263 178.294 176.300 -0.448 0.000 1.069 145 M CA 2.135 56.898 55.300 -0.895 0.000 1.110 145 M CB -1.157 30.916 32.600 -0.879 0.000 1.328 145 M HN 0.020 nan 8.290 nan 0.000 0.405 146 F N 0.338 120.234 119.950 -0.090 0.000 2.186 146 F HA -0.150 4.377 4.527 0.001 0.000 0.299 146 F C 2.502 178.346 175.800 0.074 0.000 1.090 146 F CA 0.991 58.987 58.000 -0.007 0.000 1.307 146 F CB -0.316 38.664 39.000 -0.033 0.000 1.019 146 F HN 0.048 nan 8.300 nan 0.000 0.489 147 K N 0.383 120.908 120.400 0.208 0.000 2.057 147 K HA -0.146 4.175 4.320 0.001 0.000 0.207 147 K C 2.334 179.002 176.600 0.114 0.000 1.049 147 K CA 1.132 57.514 56.287 0.159 0.000 0.931 147 K CB -0.451 32.139 32.500 0.150 0.000 0.714 147 K HN 0.223 nan 8.250 nan 0.000 0.440 148 A N 1.067 123.902 122.820 0.024 0.000 1.902 148 A HA -0.194 4.126 4.320 0.001 0.000 0.217 148 A C 1.976 179.575 177.584 0.025 0.000 1.181 148 A CA 1.228 53.255 52.037 -0.017 0.000 0.623 148 A CB -0.752 18.122 19.000 -0.210 0.000 0.818 148 A HN 0.366 nan 8.150 nan 0.000 0.443 149 F N 0.426 120.334 119.950 -0.069 0.000 2.161 149 F HA -0.122 4.405 4.527 0.001 0.000 0.300 149 F C 1.629 177.448 175.800 0.032 0.000 1.089 149 F CA 1.668 59.665 58.000 -0.006 0.000 1.282 149 F CB -0.080 38.953 39.000 0.055 0.000 1.010 149 F HN 0.130 nan 8.300 nan 0.000 0.485 150 L N -0.392 120.924 121.223 0.156 0.000 2.591 150 L HA 0.217 4.557 4.340 0.001 0.000 0.228 150 L C 1.675 178.553 176.870 0.013 0.000 1.133 150 L CA 0.593 55.484 54.840 0.086 0.000 0.880 150 L CB -0.858 41.300 42.059 0.164 0.000 1.033 150 L HN 0.388 nan 8.230 nan 0.000 0.450 151 G N 0.562 109.360 108.800 -0.004 0.000 2.143 151 G HA2 -0.267 3.694 3.960 0.001 0.000 0.248 151 G HA3 -0.267 3.694 3.960 0.001 0.000 0.248 151 G C 0.156 175.075 174.900 0.032 0.000 0.991 151 G CA 0.051 45.150 45.100 -0.002 0.000 0.689 151 G HN 0.394 nan 8.290 nan 0.000 0.522 152 K N 0.011 120.445 120.400 0.057 0.000 2.156 152 K HA 0.780 5.101 4.320 0.001 0.000 0.250 152 K C 0.582 177.242 176.600 0.100 0.000 0.955 152 K CA -0.237 56.093 56.287 0.072 0.000 0.855 152 K CB 1.868 34.415 32.500 0.079 0.000 1.101 152 K HN 0.447 nan 8.250 nan 0.000 0.434 153 A N 2.120 125.000 122.820 0.101 0.000 2.332 153 A HA 0.251 4.572 4.320 0.001 0.000 0.258 153 A C -1.784 175.889 177.584 0.148 0.000 1.087 153 A CA -1.210 50.904 52.037 0.128 0.000 0.802 153 A CB -0.132 18.924 19.000 0.092 0.000 1.042 153 A HN 0.487 nan 8.150 nan 0.000 0.489 154 P HA -0.086 nan 4.420 nan 0.000 0.216 154 P C 0.611 177.988 177.300 0.128 0.000 1.150 154 P CA 1.187 64.404 63.100 0.196 0.000 0.837 154 P CB 0.045 31.878 31.700 0.221 0.000 0.786 155 L N -1.299 119.981 121.223 0.096 0.000 2.769 155 L HA 0.225 4.566 4.340 0.001 0.000 0.240 155 L C 1.247 178.152 176.870 0.058 0.000 1.163 155 L CA -0.372 54.509 54.840 0.070 0.000 0.962 155 L CB -0.623 41.469 42.059 0.054 0.000 1.258 155 L HN 0.116 nan 8.230 nan 0.000 0.513 156 E N 0.000 120.238 120.200 0.064 0.000 2.725 156 E HA 0.000 4.351 4.350 0.001 0.000 0.291 156 E CA 0.000 56.431 56.400 0.052 0.000 0.976 156 E CB 0.000 29.730 29.700 0.050 0.000 0.812 156 E HN 0.000 nan 8.360 nan 0.000 0.440